#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:30:59 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256056 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704957.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7704957
loop_
_publ_author_name
'Ullmann, Steve'
'Hahn, Peter'
'Mini, Parvathy'
'Tuck, Kellie L.'
'Kahnt, Axel'
'Abel, Bernd'
'Gutierrez Suburu, Matias E.'
'Strassert, Cristian A.'
'Kersting, Berthold'
_publ_section_title
;
 Mixed-ligand lanthanide complexes supported by ditopic
 bis(imino-methyl)-phenol/calix[4]arene macrocycles: synthesis,
 structures, and luminescence properties of
 [Ln₂(L²)(MeOH)₂] (Ln = La, Eu, Tb, Yb).
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11179
_journal_page_last               11191
_journal_paper_doi               10.1039/d0dt02303e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C89 H88 N4 O13 Tb2'
_chemical_formula_weight         1739.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-25 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.277(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5534(3)
_cell_length_b                   33.1629(6)
_cell_length_c                   20.4530(4)
_cell_measurement_reflns_used    4361
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      3.02
_cell_volume                     9373.3(3)
_computing_cell_refinement       'STOE  software'
_computing_data_collection       'STOE  software'
_computing_data_reduction        'STOE X-AREA'
_computing_molecular_graphics    ' ORTEP  for Windows '
_computing_publication_material  ' POVRAY for Windows '
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE stadivari'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            117989
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_min         3.293
_exptl_absorpt_coefficient_mu    7.771
_exptl_absorpt_correction_T_max  0.490
_exptl_absorpt_correction_T_min  0.230
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Busing, W. R. & Levy, H. A. (1957) Acta Cryst. 10, 180-182. 
and Coppens, P., Leiserowitz, L. & Rabinovich, D. (1965) 
Acta Cryst. 1965, 1035-1038.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
;
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         17592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0862P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1172
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14074
_reflns_number_total             17592
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02303e2.cif
_cod_data_source_block           tbsq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704956--7704957.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7704957
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.247
_shelx_estimated_absorpt_t_max   0.510
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.36267(2) 0.15401(2) -0.09133(2) 0.04543(7) Uani 1 1 d . . . . .
Tb2 Tb 0.68785(2) 0.03056(2) 0.32474(2) 0.03916(7) Uani 1 1 d . . . . .
N1 N 0.4891(3) 0.13482(10) -0.14058(16) 0.0589(8) Uani 1 1 d . . . . .
N2 N 0.4895(2) 0.03381(10) 0.13774(16) 0.0566(8) Uani 1 1 d . . . . .
N3 N 0.8364(2) 0.03669(11) 0.29767(16) 0.0563(8) Uani 1 1 d . . . . .
N4 N 0.5024(3) 0.16324(11) 0.12227(16) 0.0627(8) Uani 1 1 d . . . . .
O1 O 0.3218(2) 0.16480(9) -0.21735(13) 0.0614(7) Uani 1 1 d . . . . .
O2 O 0.3222(2) 0.21473(8) -0.10731(14) 0.0680(8) Uani 1 1 d . . . . .
O3 O 0.3022(2) 0.16644(8) 0.00885(13) 0.0601(6) Uani 1 1 d . . . . .
O4 O 0.2231(2) 0.13033(9) -0.13067(14) 0.0638(7) Uani 1 1 d . . . . .
O5 O 0.4255(2) 0.09858(8) -0.03754(13) 0.0578(6) Uani 1 1 d . . . . .
O6 O 0.83587(18) 0.00841(9) 0.41686(12) 0.0555(6) Uani 1 1 d . . . . .
O7 O 0.6561(2) -0.02706(8) 0.35575(13) 0.0565(6) Uani 1 1 d . . . . .
O8 O 0.51249(18) 0.03687(8) 0.29412(12) 0.0518(6) Uani 1 1 d . . . . .
O9 O 0.68900(19) 0.06484(8) 0.40946(12) 0.0563(6) Uani 1 1 d . . . . .
O10 O 0.66743(19) 0.08315(8) 0.25572(12) 0.0540(6) Uani 1 1 d . . . . .
O11 O 0.4991(2) 0.18033(9) -0.01020(14) 0.0692(8) Uani 1 1 d . . . . .
H11B H 0.510532 0.162829 0.034316 0.083 Uiso 1 1 d R U . . .
H11C H 0.533276 0.206599 -0.019272 0.083 Uiso 1 1 d R U . . .
O12 O 0.64587(19) -0.00102(8) 0.21802(12) 0.0539(6) Uani 1 1 d . . . . .
H12B H 0.595125 0.015662 0.179881 0.065 Uiso 1 1 d R U . . .
O13 O 0.5839(7) 0.2514(3) -0.0344(5) 0.289(6) Uani 1 1 d . . . . .
C1 C 0.2388(4) 0.22541(14) -0.2655(2) 0.0691(12) Uani 1 1 d . . . . .
C2 C 0.3259(4) 0.25147(14) -0.2306(2) 0.0693(12) Uani 1 1 d . . . . .
H2A H 0.383799 0.234009 -0.214784 0.083 Uiso 1 1 calc R U . . .
H2B H 0.336160 0.270575 -0.264834 0.083 Uiso 1 1 calc R U . . .
C3 C 0.3167(3) 0.27520(13) -0.1697(2) 0.0669(11) Uani 1 1 d . . . . .
C4 C 0.3088(4) 0.31743(14) -0.1723(3) 0.0758(13) Uani 1 1 d . . . . .
H4 H 0.309490 0.331419 -0.212647 0.091 Uiso 1 1 calc R U . . .
C5 C 0.3001(4) 0.33870(13) -0.1168(3) 0.0805(14) Uani 1 1 d . . . . .
H5 H 0.294192 0.367236 -0.119017 0.097 Uiso 1 1 calc R U . . .
C6 C 0.3001(4) 0.31838(14) -0.0576(3) 0.0761(13) Uani 1 1 d . . . . .
H6 H 0.294036 0.333207 -0.019453 0.091 Uiso 1 1 calc R U . . .
C7 C 0.3087(3) 0.27690(13) -0.0532(2) 0.0671(11) Uani 1 1 d . . . . .
C8 C 0.3087(4) 0.25400(13) 0.0111(2) 0.0680(11) Uani 1 1 d . . . . .
H8A H 0.365105 0.235625 0.025234 0.082 Uiso 1 1 calc R U . . .
H8B H 0.314506 0.273294 0.049173 0.082 Uiso 1 1 calc R U . . .
C9 C 0.2166(4) 0.22987(13) -0.0019(2) 0.0648(11) Uani 1 1 d . . . . .
C10 C 0.1278(4) 0.24926(15) -0.0148(2) 0.0767(13) Uani 1 1 d . . . . .
H10 H 0.127121 0.277860 -0.012254 0.092 Uiso 1 1 calc R U . . .
C11 C 0.0418(4) 0.22920(16) -0.0308(3) 0.0812(14) Uani 1 1 d . . . . .
H11A H -0.016925 0.243466 -0.037046 0.097 Uiso 1 1 calc R U . . .
C12 C 0.0416(4) 0.18777(16) -0.0379(2) 0.0748(12) Uani 1 1 d . . . . .
H12A H -0.018412 0.173814 -0.051548 0.090 Uiso 1 1 calc R U . . .
C13 C 0.1266(3) 0.16607(14) -0.0256(2) 0.0658(10) Uani 1 1 d . . . . .
C14 C 0.1230(3) 0.12042(14) -0.0352(2) 0.0685(11) Uani 1 1 d . . . . .
H14A H 0.084086 0.108357 -0.008213 0.082 Uiso 1 1 calc R U . . .
H14B H 0.189303 0.109298 -0.017592 0.082 Uiso 1 1 calc R U . . .
C15 C 0.0783(3) 0.10913(14) -0.1113(3) 0.0726(12) Uani 1 1 d . . . . .
C16 C -0.0122(4) 0.09178(17) -0.1361(3) 0.0877(15) Uani 1 1 d . . . . .
H16 H -0.048835 0.086814 -0.105818 0.105 Uiso 1 1 calc R U . . .
C17 C -0.0494(4) 0.0817(2) -0.2041(3) 0.0992(18) Uani 1 1 d . . . . .
H17 H -0.111176 0.069259 -0.220647 0.119 Uiso 1 1 calc R U . . .
C18 C 0.0021(4) 0.08957(17) -0.2486(3) 0.0896(16) Uani 1 1 d . . . . .
H18 H -0.026075 0.083601 -0.296159 0.108 Uiso 1 1 calc R U . . .
C19 C 0.0937(4) 0.10590(14) -0.2259(2) 0.0744(12) Uani 1 1 d . . . . .
C20 C 0.1504(4) 0.11569(14) -0.2738(2) 0.0785(14) Uani 1 1 d . . . . .
H20A H 0.120450 0.101871 -0.318331 0.094 Uiso 1 1 calc R U . . .
H20B H 0.217091 0.105190 -0.254030 0.094 Uiso 1 1 calc R U . . .
C21 C 0.1549(4) 0.16058(14) -0.2866(2) 0.0669(11) Uani 1 1 d . . . . .
C22 C 0.0723(4) 0.18062(18) -0.3283(3) 0.0858(15) Uani 1 1 d . . . . .
H22 H 0.015732 0.165461 -0.350644 0.103 Uiso 1 1 calc R U . . .
C23 C 0.0714(4) 0.22191(17) -0.3376(3) 0.0900(16) Uani 1 1 d . . . . .
H23 H 0.014191 0.234881 -0.365188 0.108 Uiso 1 1 calc R U . . .
C24 C 0.1539(4) 0.24446(16) -0.3066(2) 0.0795(14) Uani 1 1 d . . . . .
H24 H 0.153035 0.272842 -0.313073 0.095 Uiso 1 1 calc R U . . .
C25 C 0.2366(4) 0.18381(14) -0.2577(2) 0.0671(11) Uani 1 1 d . . . . .
C26 C 0.1342(3) 0.11536(13) -0.1549(2) 0.0653(10) Uani 1 1 d . . . . .
C27 C 0.2141(3) 0.18788(13) -0.0061(2) 0.0608(10) Uani 1 1 d . . . . .
C28 C 0.3164(3) 0.25485(12) -0.1104(2) 0.0622(10) Uani 1 1 d . . . . .
C29 C 0.3909(3) 0.15697(13) -0.2539(2) 0.0646(11) Uani 1 1 d . . . . .
H29A H 0.384966 0.177547 -0.290043 0.078 Uiso 1 1 calc R U . . .
H29B H 0.379375 0.130058 -0.275874 0.078 Uiso 1 1 calc R U . . .
C30 C 0.4899(4) 0.15873(13) -0.2012(2) 0.0658(11) Uani 1 1 d . . . . .
H30A H 0.538664 0.147708 -0.220958 0.079 Uiso 1 1 calc R U . . .
H30B H 0.507242 0.187053 -0.187493 0.079 Uiso 1 1 calc R U . . .
C31 C 0.5585(3) 0.10931(12) -0.11798(19) 0.0561(9) Uani 1 1 d . . . . .
H31 H 0.603721 0.107353 -0.142713 0.067 Uiso 1 1 calc R U . . .
C32 C 0.5745(3) 0.08325(12) -0.05846(19) 0.0559(9) Uani 1 1 d . . . . .
C33 C 0.6614(3) 0.06105(13) -0.0393(2) 0.0583(9) Uani 1 1 d . . . . .
H33 H 0.703156 0.063416 -0.066713 0.070 Uiso 1 1 calc R U . . .
C34 C 0.6889(3) 0.03583(12) 0.01787(19) 0.0562(9) Uani 1 1 d . . . . .
C35 C 0.6252(3) 0.03250(12) 0.0549(2) 0.0558(9) Uani 1 1 d . . . . .
H35 H 0.641965 0.015540 0.094341 0.067 Uiso 1 1 calc R U . . .
C36 C 0.5358(3) 0.05321(11) 0.03696(18) 0.0522(8) Uani 1 1 d . . . . .
C37 C 0.5075(3) 0.07936(11) -0.02084(17) 0.0499(8) Uani 1 1 d . . . . .
C38 C 0.4709(3) 0.04956(12) 0.07738(18) 0.0554(9) Uani 1 1 d . . . . .
H38 H 0.407384 0.059919 0.057289 0.066 Uiso 1 1 calc R U . . .
C39 C 0.7875(3) 0.01438(13) 0.0383(2) 0.0623(10) Uani 1 1 d . . . . .
C40 C 0.8047(4) -0.01056(18) 0.1047(3) 0.0854(15) Uani 1 1 d . . . . .
H40A H 0.792377 0.006303 0.140420 0.128 Uiso 1 1 calc R U . . .
H40B H 0.871769 -0.020090 0.120541 0.128 Uiso 1 1 calc R U . . .
H40C H 0.760701 -0.033749 0.095314 0.128 Uiso 1 1 calc R U . . .
C41 C 0.8690(4) 0.04550(17) 0.0515(3) 0.0863(15) Uani 1 1 d . . . . .
H41A H 0.868483 0.057670 0.007681 0.129 Uiso 1 1 calc R U . . .
H41B H 0.931421 0.032197 0.072795 0.129 Uiso 1 1 calc R U . . .
H41C H 0.859419 0.066537 0.082326 0.129 Uiso 1 1 calc R U . . .
C42 C 0.7947(4) -0.01356(16) -0.0195(3) 0.0818(14) Uani 1 1 d . . . . .
H42A H 0.743572 -0.034006 -0.028508 0.123 Uiso 1 1 calc R U . . .
H42B H 0.858024 -0.026829 -0.005577 0.123 Uiso 1 1 calc R U . . .
H42C H 0.786940 0.002263 -0.061318 0.123 Uiso 1 1 calc R U . . .
C43 C 0.4143(3) 0.03518(13) 0.1702(2) 0.0614(10) Uani 1 1 d . . . . .
H43A H 0.397327 0.007298 0.179350 0.074 Uiso 1 1 calc R U . . .
H43B H 0.355775 0.047795 0.138130 0.074 Uiso 1 1 calc R U . . .
C44 C 0.4445(3) 0.05867(13) 0.23729(19) 0.0581(9) Uani 1 1 d . . . . .
H44A H 0.474552 0.084380 0.230113 0.070 Uiso 1 1 calc R U . . .
H44B H 0.386027 0.065302 0.250084 0.070 Uiso 1 1 calc R U . . .
C45 C 0.8245(3) -0.04505(14) 0.4921(2) 0.0638(10) Uani 1 1 d . . . . .
C46 C 0.8070(3) -0.07599(14) 0.4353(2) 0.0695(11) Uani 1 1 d . . . . .
H46A H 0.849487 -0.099572 0.452312 0.083 Uiso 1 1 calc R U . . .
H46B H 0.823843 -0.064240 0.396100 0.083 Uiso 1 1 calc R U . . .
C47 C 0.7024(3) -0.08970(13) 0.41103(19) 0.0609(10) Uani 1 1 d . . . . .
C48 C 0.6749(4) -0.12837(14) 0.4270(2) 0.0734(12) Uani 1 1 d . . . . .
H48 H 0.723082 -0.146598 0.452770 0.088 Uiso 1 1 calc R U . . .
C49 C 0.5799(4) -0.13997(14) 0.4061(2) 0.0736(13) Uani 1 1 d . . . . .
H49 H 0.562087 -0.165954 0.417511 0.088 Uiso 1 1 calc R U . . .
C50 C 0.5100(4) -0.11343(13) 0.3680(2) 0.0666(11) Uani 1 1 d . . . . .
H50 H 0.444060 -0.121586 0.353331 0.080 Uiso 1 1 calc R U . . .
C51 C 0.5339(3) -0.07504(12) 0.35071(19) 0.0591(9) Uani 1 1 d . . . . .
C52 C 0.4572(3) -0.04548(13) 0.3109(2) 0.0610(10) Uani 1 1 d . . . . .
H52A H 0.475906 -0.034594 0.271770 0.073 Uiso 1 1 calc R U . . .
H52B H 0.394974 -0.059890 0.291799 0.073 Uiso 1 1 calc R U . . .
C53 C 0.4438(3) -0.01085(13) 0.35526(19) 0.0548(9) Uani 1 1 d . . . . .
C54 C 0.4034(3) -0.01868(13) 0.4068(2) 0.0579(9) Uani 1 1 d . . . . .
H54 H 0.381701 -0.045141 0.412063 0.069 Uiso 1 1 calc R U . . .
C55 C 0.3942(3) 0.01187(13) 0.4511(2) 0.0583(9) Uani 1 1 d . . . . .
H55 H 0.365106 0.006321 0.485734 0.070 Uiso 1 1 calc R U . . .
C56 C 0.4273(3) 0.05010(13) 0.44478(19) 0.0564(9) Uani 1 1 d . . . . .
H56 H 0.421822 0.070534 0.475884 0.068 Uiso 1 1 calc R U . . .
C57 C 0.4688(3) 0.05953(12) 0.39373(19) 0.0519(8) Uani 1 1 d . . . . .
C58 C 0.5102(3) 0.10166(12) 0.3921(2) 0.0566(9) Uani 1 1 d . . . . .
H58A H 0.529395 0.104634 0.349981 0.068 Uiso 1 1 calc R U . . .
H58B H 0.459679 0.122013 0.390285 0.068 Uiso 1 1 calc R U . . .
C59 C 0.5969(3) 0.10922(12) 0.45468(19) 0.0548(9) Uani 1 1 d . . . . .
C60 C 0.5944(3) 0.13536(13) 0.5069(2) 0.0636(10) Uani 1 1 d . . . . .
H60 H 0.537156 0.150304 0.502831 0.076 Uiso 1 1 calc R U . . .
C61 C 0.6757(4) 0.14005(13) 0.5659(2) 0.0666(11) Uani 1 1 d . . . . .
H61 H 0.673211 0.158084 0.601442 0.080 Uiso 1 1 calc R U . . .
C62 C 0.7578(3) 0.11865(14) 0.5720(2) 0.0662(11) Uani 1 1 d . . . . .
H62 H 0.811806 0.121530 0.612426 0.079 Uiso 1 1 calc R U . . .
C63 C 0.7646(3) 0.09216(13) 0.51924(19) 0.0581(9) Uani 1 1 d . . . . .
C64 C 0.8545(3) 0.06896(14) 0.5233(2) 0.0627(10) Uani 1 1 d . . . . .
H64A H 0.908816 0.079793 0.561591 0.075 Uiso 1 1 calc R U . . .
H64B H 0.870311 0.073054 0.480073 0.075 Uiso 1 1 calc R U . . .
C65 C 0.8451(3) 0.02435(14) 0.53428(19) 0.0590(10) Uani 1 1 d . . . . .
C66 C 0.8446(3) 0.01005(15) 0.5980(2) 0.0622(10) Uani 1 1 d . . . . .
H66 H 0.849561 0.028861 0.634033 0.075 Uiso 1 1 calc R U . . .
C67 C 0.8372(3) -0.02995(14) 0.6109(2) 0.0662(11) Uani 1 1 d . . . . .
H67 H 0.838752 -0.038740 0.655408 0.079 Uiso 1 1 calc R U . . .
C68 C 0.8273(3) -0.05775(15) 0.5584(2) 0.0670(11) Uani 1 1 d . . . . .
H68 H 0.822276 -0.085644 0.567264 0.080 Uiso 1 1 calc R U . . .
C69 C 0.8348(3) -0.00446(13) 0.48226(18) 0.0565(9) Uani 1 1 d . . . . .
C70 C 0.6828(3) 0.08805(11) 0.45979(18) 0.0520(8) Uani 1 1 d . . . . .
C71 C 0.4736(3) 0.02843(12) 0.34851(18) 0.0516(8) Uani 1 1 d . . . . .
C72 C 0.6313(3) -0.06288(12) 0.37237(18) 0.0563(9) Uani 1 1 d . . . . .
C73 C 0.9268(3) 0.00485(15) 0.4051(2) 0.0626(10) Uani 1 1 d . . . . .
H73A H 0.960321 -0.020094 0.426522 0.075 Uiso 1 1 calc R U . . .
H73B H 0.968504 0.028252 0.424828 0.075 Uiso 1 1 calc R U . . .
C74 C 0.9047(3) 0.00349(15) 0.3275(2) 0.0644(10) Uani 1 1 d . . . . .
H74A H 0.964925 0.006886 0.315353 0.077 Uiso 1 1 calc R U . . .
H74B H 0.875344 -0.022782 0.309264 0.077 Uiso 1 1 calc R U . . .
C75 C 0.8635(3) 0.06224(13) 0.25977(19) 0.0581(9) Uani 1 1 d . . . . .
H75 H 0.927507 0.059327 0.257825 0.070 Uiso 1 1 calc R U . . .
C76 C 0.8066(3) 0.09493(13) 0.21986(19) 0.0570(9) Uani 1 1 d . . . . .
C77 C 0.8509(3) 0.11729(13) 0.1799(2) 0.0604(10) Uani 1 1 d . . . . .
H77 H 0.916504 0.111690 0.184057 0.072 Uiso 1 1 calc R U . . .
C78 C 0.8034(3) 0.14709(14) 0.1349(2) 0.0677(12) Uani 1 1 d . . . . .
C79 C 0.7076(3) 0.15465(12) 0.1314(2) 0.0622(10) Uani 1 1 d . . . . .
H79 H 0.672419 0.174565 0.100129 0.075 Uiso 1 1 calc R U . . .
C80 C 0.6609(3) 0.13408(11) 0.17214(18) 0.0548(9) Uani 1 1 d . . . . .
C81 C 0.7100(3) 0.10269(12) 0.21818(17) 0.0512(8) Uani 1 1 d . . . . .
C82 C 0.5643(3) 0.14462(11) 0.17095(19) 0.0558(9) Uani 1 1 d . . . . .
H82 H 0.545272 0.137065 0.209619 0.067 Uiso 1 1 calc R U . . .
C83 C 0.8496(4) 0.17022(17) 0.0884(2) 0.0805(14) Uani 1 1 d . . . . .
C84 C 0.7940(4) 0.16001(17) 0.0130(2) 0.0834(14) Uani 1 1 d . . . . .
H84A H 0.827958 0.171582 -0.017089 0.125 Uiso 1 1 calc R U . . .
H84B H 0.728537 0.171273 0.000844 0.125 Uiso 1 1 calc R U . . .
H84C H 0.790102 0.130661 0.007108 0.125 Uiso 1 1 calc R U . . .
C85 C 0.8445(6) 0.21640(19) 0.0987(3) 0.126(3) Uani 1 1 d . . . . .
H85A H 0.882045 0.223413 0.146144 0.189 Uiso 1 1 calc R U . . .
H85B H 0.776981 0.224523 0.089838 0.189 Uiso 1 1 calc R U . . .
H85C H 0.871458 0.230456 0.066706 0.189 Uiso 1 1 calc R U . . .
C86 C 0.9552(4) 0.1590(2) 0.1019(3) 0.107(2) Uani 1 1 d . . . . .
H86A H 0.991725 0.164747 0.150024 0.160 Uiso 1 1 calc R U . . .
H86B H 0.981863 0.174730 0.071562 0.160 Uiso 1 1 calc R U . . .
H86C H 0.959980 0.130159 0.092771 0.160 Uiso 1 1 calc R U . . .
C87 C 0.4064(3) 0.17001(13) 0.1299(2) 0.0638(10) Uani 1 1 d . . . . .
H87A H 0.391205 0.199177 0.125461 0.077 Uiso 1 1 calc R U . . .
H87B H 0.407067 0.161218 0.176257 0.077 Uiso 1 1 calc R U . . .
C88 C 0.3300(4) 0.14723(13) 0.0764(2) 0.0642(10) Uani 1 1 d . . . . .
H88A H 0.354017 0.119707 0.072412 0.077 Uiso 1 1 calc R U . . .
H88B H 0.272038 0.144679 0.091636 0.077 Uiso 1 1 calc R U . . .
C89 C 0.6351(4) -0.04269(14) 0.2009(2) 0.0762(13) Uani 1 1 d . . . . .
H89A H 0.692513 -0.052232 0.190159 0.114 Uiso 1 1 calc R U . . .
H89B H 0.577641 -0.046584 0.160723 0.114 Uiso 1 1 calc R U . . .
H89C H 0.627854 -0.057980 0.239971 0.114 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Tb1 O2 96.27(12) . . ?
O4 Tb1 O5 94.63(11) . . ?
O2 Tb1 O5 159.73(11) . . ?
O4 Tb1 O11 157.93(11) . . ?
O2 Tb1 O11 83.44(12) . . ?
O5 Tb1 O11 80.08(11) . . ?
O4 Tb1 N1 120.68(11) . . ?
O2 Tb1 N1 113.43(11) . . ?
O5 Tb1 N1 74.84(10) . . ?
O11 Tb1 N1 78.88(11) . . ?
O4 Tb1 O1 76.51(10) . . ?
O2 Tb1 O1 74.65(10) . . ?
O5 Tb1 O1 124.68(9) . . ?
O11 Tb1 O1 124.10(10) . . ?
N1 Tb1 O1 64.89(10) . . ?
O4 Tb1 O3 80.11(10) . . ?
O2 Tb1 O3 79.36(10) . . ?
O5 Tb1 O3 85.75(9) . . ?
O11 Tb1 O3 78.14(10) . . ?
N1 Tb1 O3 152.08(10) . . ?
O1 Tb1 O3 142.58(9) . . ?
O9 Tb2 O7 101.01(11) . . ?
O9 Tb2 O10 93.76(10) . . ?
O7 Tb2 O10 155.62(10) . . ?
O9 Tb2 O12 164.92(10) . . ?
O7 Tb2 O12 81.75(10) . . ?
O10 Tb2 O12 79.17(9) . . ?
O9 Tb2 N3 112.03(11) . . ?
O7 Tb2 N3 116.35(11) . . ?
O10 Tb2 N3 74.68(11) . . ?
O12 Tb2 N3 79.17(10) . . ?
O9 Tb2 O8 84.31(9) . . ?
O7 Tb2 O8 81.05(10) . . ?
O10 Tb2 O8 81.24(9) . . ?
O12 Tb2 O8 81.47(9) . . ?
N3 Tb2 O8 151.45(9) . . ?
O9 Tb2 O6 75.53(10) . . ?
O7 Tb2 O6 73.99(10) . . ?
O10 Tb2 O6 129.02(9) . . ?
O12 Tb2 O6 119.26(9) . . ?
N3 Tb2 O6 64.62(9) . . ?
O8 Tb2 O6 143.90(8) . . ?
C31 N1 C30 116.3(4) . . ?
C31 N1 Tb1 129.1(3) . . ?
C30 N1 Tb1 114.4(3) . . ?
C38 N2 C43 117.6(3) . . ?
C75 N3 C74 116.3(3) . . ?
C75 N3 Tb2 131.3(3) . . ?
C74 N3 Tb2 112.2(2) . . ?
C82 N4 C87 117.0(3) . . ?
C25 O1 C29 113.9(3) . . ?
C25 O1 Tb1 123.6(2) . . ?
C29 O1 Tb1 121.9(2) . . ?
C28 O2 Tb1 167.7(3) . . ?
C27 O3 C88 112.9(3) . . ?
C27 O3 Tb1 115.7(2) . . ?
C88 O3 Tb1 129.7(2) . . ?
C26 O4 Tb1 179.2(3) . . ?
C37 O5 Tb1 138.4(2) . . ?
C69 O6 C73 115.0(3) . . ?
C69 O6 Tb2 122.9(2) . . ?
C73 O6 Tb2 121.8(2) . . ?
C72 O7 Tb2 176.7(3) . . ?
C71 O8 C44 112.5(3) . . ?
C71 O8 Tb2 115.00(19) . . ?
C44 O8 Tb2 129.8(2) . . ?
C70 O9 Tb2 175.0(3) . . ?
C81 O10 Tb2 141.1(3) . . ?
C89 O12 Tb2 130.2(2) . . ?
C25 C1 C24 117.8(5) . . ?
C25 C1 C2 123.9(4) . . ?
C24 C1 C2 118.3(4) . . ?
C3 C2 C1 114.1(4) . . ?
C28 C3 C4 119.6(4) . . ?
C28 C3 C2 119.4(4) . . ?
C4 C3 C2 121.0(4) . . ?
C5 C4 C3 120.6(4) . . ?
C4 C5 C6 119.8(4) . . ?
C7 C6 C5 121.1(4) . . ?
C6 C7 C28 119.3(4) . . ?
C6 C7 C8 122.0(4) . . ?
C28 C7 C8 118.7(4) . . ?
C9 C8 C7 110.6(4) . . ?
C10 C9 C27 116.4(5) . . ?
C10 C9 C8 120.5(4) . . ?
C27 C9 C8 123.0(4) . . ?
C11 C10 C9 123.2(5) . . ?
C10 C11 C12 118.8(5) . . ?
C11 C12 C13 121.7(5) . . ?
C12 C13 C27 117.5(4) . . ?
C12 C13 C14 120.0(4) . . ?
C27 C13 C14 122.5(4) . . ?
C13 C14 C15 111.1(4) . . ?
C16 C15 C26 120.4(5) . . ?
C16 C15 C14 121.8(5) . . ?
C26 C15 C14 117.7(4) . . ?
C17 C16 C15 120.3(6) . . ?
C16 C17 C18 120.3(6) . . ?
C17 C18 C19 121.5(5) . . ?
C18 C19 C26 118.5(5) . . ?
C18 C19 C20 122.5(5) . . ?
C26 C19 C20 118.9(4) . . ?
C19 C20 C21 112.8(4) . . ?
C25 C21 C22 117.0(5) . . ?
C25 C21 C20 123.4(4) . . ?
C22 C21 C20 119.6(5) . . ?
C23 C22 C21 121.4(5) . . ?
C22 C23 C24 120.2(5) . . ?
C23 C24 C1 120.2(5) . . ?
C21 C25 C1 123.4(4) . . ?
C21 C25 O1 118.9(4) . . ?
C1 C25 O1 117.7(4) . . ?
O4 C26 C15 120.7(4) . . ?
O4 C26 C19 120.4(4) . . ?
C15 C26 C19 118.9(4) . . ?
C9 C27 C13 122.2(4) . . ?
C9 C27 O3 119.0(4) . . ?
C13 C27 O3 118.8(4) . . ?
O2 C28 C3 120.6(4) . . ?
O2 C28 C7 119.8(4) . . ?
C3 C28 C7 119.6(4) . . ?
O1 C29 C30 106.7(3) . . ?
N1 C30 C29 108.8(4) . . ?
N1 C31 C32 126.4(4) . . ?
C33 C32 C37 120.6(3) . . ?
C33 C32 C31 116.0(4) . . ?
C37 C32 C31 123.4(4) . . ?
C34 C33 C32 123.0(4) . . ?
C35 C34 C33 116.5(4) . . ?
C35 C34 C39 123.1(4) . . ?
C33 C34 C39 120.3(4) . . ?
C34 C35 C36 122.9(4) . . ?
C35 C36 C37 121.1(4) . . ?
C35 C36 C38 121.7(3) . . ?
C37 C36 C38 117.2(3) . . ?
O5 C37 C36 121.4(3) . . ?
O5 C37 C32 122.7(3) . . ?
C36 C37 C32 115.9(3) . . ?
N2 C38 C36 127.2(4) . . ?
C42 C39 C41 107.9(4) . . ?
C42 C39 C34 110.7(3) . . ?
C41 C39 C34 110.0(4) . . ?
C42 C39 C40 108.9(4) . . ?
C41 C39 C40 107.7(4) . . ?
C34 C39 C40 111.5(4) . . ?
N2 C43 C44 112.6(3) . . ?
O8 C44 C43 113.4(3) . . ?
C69 C45 C68 117.5(4) . . ?
C69 C45 C46 123.5(4) . . ?
C68 C45 C46 118.9(4) . . ?
C45 C46 C47 111.5(4) . . ?
C72 C47 C48 119.5(4) . . ?
C72 C47 C46 118.8(4) . . ?
C48 C47 C46 121.7(4) . . ?
C49 C48 C47 121.0(5) . . ?
C48 C49 C50 119.3(4) . . ?
C49 C50 C51 121.6(5) . . ?
C50 C51 C72 119.3(4) . . ?
C50 C51 C52 121.8(4) . . ?
C72 C51 C52 118.9(4) . . ?
C53 C52 C51 112.3(3) . . ?
C54 C53 C71 118.1(4) . . ?
C54 C53 C52 118.7(4) . . ?
C71 C53 C52 123.1(4) . . ?
C53 C54 C55 120.6(4) . . ?
C56 C55 C54 120.0(4) . . ?
C55 C56 C57 121.6(4) . . ?
C56 C57 C71 116.8(4) . . ?
C56 C57 C58 119.2(4) . . ?
C71 C57 C58 123.9(3) . . ?
C59 C58 C57 111.3(3) . . ?
C60 C59 C70 119.5(4) . . ?
C60 C59 C58 122.7(4) . . ?
C70 C59 C58 117.8(3) . . ?
C59 C60 C61 120.8(4) . . ?
C62 C61 C60 119.8(4) . . ?
C61 C62 C63 121.5(4) . . ?
C70 C63 C62 118.2(4) . . ?
C70 C63 C64 118.8(3) . . ?
C62 C63 C64 123.0(4) . . ?
C63 C64 C65 113.2(3) . . ?
C66 C65 C69 116.7(4) . . ?
C66 C65 C64 120.1(4) . . ?
C69 C65 C64 123.2(4) . . ?
C67 C66 C65 122.4(4) . . ?
C66 C67 C68 119.5(4) . . ?
C67 C68 C45 120.7(5) . . ?
C45 C69 C65 123.1(4) . . ?
C45 C69 O6 118.0(4) . . ?
C65 C69 O6 118.9(4) . . ?
O9 C70 C59 120.8(3) . . ?
O9 C70 C63 119.0(4) . . ?
C59 C70 C63 120.2(3) . . ?
C53 C71 C57 122.8(3) . . ?
C53 C71 O8 118.2(3) . . ?
C57 C71 O8 119.0(3) . . ?
O7 C72 C51 120.6(4) . . ?
O7 C72 C47 120.2(4) . . ?
C51 C72 C47 119.2(4) . . ?
O6 C73 C74 106.0(3) . . ?
N3 C74 C73 107.7(3) . . ?
N3 C75 C76 126.9(4) . . ?
C77 C76 C81 121.6(4) . . ?
C77 C76 C75 116.0(4) . . ?
C81 C76 C75 122.4(3) . . ?
C78 C77 C76 122.8(4) . . ?
C77 C78 C79 116.5(4) . . ?
C77 C78 C83 123.2(5) . . ?
C79 C78 C83 120.3(5) . . ?
C78 C79 C80 122.9(4) . . ?
C79 C80 C81 120.5(4) . . ?
C79 C80 C82 121.5(4) . . ?
C81 C80 C82 118.0(3) . . ?
O10 C81 C76 123.2(4) . . ?
O10 C81 C80 121.2(4) . . ?
C76 C81 C80 115.7(3) . . ?
N4 C82 C80 125.3(4) . . ?
C86 C83 C78 112.3(5) . . ?
C86 C83 C84 108.1(5) . . ?
C78 C83 C84 108.5(4) . . ?
C86 C83 C85 107.8(5) . . ?
C78 C83 C85 111.2(4) . . ?
C84 C83 C85 108.7(5) . . ?
N4 C87 C88 111.0(3) . . ?
O3 C88 C87 113.2(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O4 2.089(3) . ?
Tb1 O2 2.095(3) . ?
Tb1 O5 2.190(2) . ?
Tb1 O11 2.322(3) . ?
Tb1 N1 2.443(3) . ?
Tb1 O1 2.483(2) . ?
Tb1 O3 2.505(3) . ?
Tb2 O9 2.068(3) . ?
Tb2 O7 2.110(2) . ?
Tb2 O10 2.205(3) . ?
Tb2 O12 2.323(2) . ?
Tb2 N3 2.402(3) . ?
Tb2 O8 2.439(3) . ?
Tb2 O6 2.487(2) . ?
N1 C31 1.287(5) . ?
N1 C30 1.475(5) . ?
N2 C38 1.289(5) . ?
N2 C43 1.448(5) . ?
N3 C75 1.291(5) . ?
N3 C74 1.480(5) . ?
N4 C82 1.273(5) . ?
N4 C87 1.470(6) . ?
O1 C25 1.405(5) . ?
O1 C29 1.452(5) . ?
O2 C28 1.333(5) . ?
O3 C27 1.412(5) . ?
O3 C88 1.459(5) . ?
O4 C26 1.329(5) . ?
O5 C37 1.300(4) . ?
O6 C69 1.409(4) . ?
O6 C73 1.422(5) . ?
O7 C72 1.317(5) . ?
O8 C71 1.425(4) . ?
O8 C44 1.460(4) . ?
O9 C70 1.311(4) . ?
O10 C81 1.301(4) . ?
O12 C89 1.422(5) . ?
C1 C25 1.391(6) . ?
C1 C24 1.407(6) . ?
C1 C2 1.515(7) . ?
C2 C3 1.513(6) . ?
C3 C28 1.390(6) . ?
C3 C4 1.405(6) . ?
C4 C5 1.375(7) . ?
C5 C6 1.385(7) . ?
C6 C7 1.382(6) . ?
C7 C28 1.413(6) . ?
C7 C8 1.520(6) . ?
C8 C9 1.511(7) . ?
C9 C10 1.393(6) . ?
C9 C27 1.395(6) . ?
C10 C11 1.363(7) . ?
C11 C12 1.381(7) . ?
C12 C13 1.384(6) . ?
C13 C27 1.409(6) . ?
C13 C14 1.525(6) . ?
C14 C15 1.533(6) . ?
C15 C16 1.380(7) . ?
C15 C26 1.398(7) . ?
C16 C17 1.365(8) . ?
C17 C18 1.374(8) . ?
C18 C19 1.378(7) . ?
C19 C26 1.422(6) . ?
C19 C20 1.500(7) . ?
C20 C21 1.517(6) . ?
C21 C25 1.384(7) . ?
C21 C22 1.404(7) . ?
C22 C23 1.382(8) . ?
C23 C24 1.387(8) . ?
C29 C30 1.505(6) . ?
C31 C32 1.451(5) . ?
C32 C33 1.410(6) . ?
C32 C37 1.424(5) . ?
C33 C34 1.391(6) . ?
C34 C35 1.373(6) . ?
C34 C39 1.538(6) . ?
C35 C36 1.414(5) . ?
C36 C37 1.419(5) . ?
C36 C38 1.442(6) . ?
C39 C42 1.531(6) . ?
C39 C41 1.531(7) . ?
C39 C40 1.542(6) . ?
C43 C44 1.518(6) . ?
C45 C69 1.376(6) . ?
C45 C68 1.408(6) . ?
C45 C46 1.510(6) . ?
C46 C47 1.515(6) . ?
C47 C72 1.405(6) . ?
C47 C48 1.412(6) . ?
C48 C49 1.368(7) . ?
C49 C50 1.386(7) . ?
C50 C51 1.394(6) . ?
C51 C72 1.405(6) . ?
C51 C52 1.516(6) . ?
C52 C53 1.514(6) . ?
C53 C54 1.383(5) . ?
C53 C71 1.393(5) . ?
C54 C55 1.393(6) . ?
C55 C56 1.377(6) . ?
C56 C57 1.396(5) . ?
C57 C71 1.402(5) . ?
C57 C58 1.526(5) . ?
C58 C59 1.511(5) . ?
C59 C60 1.385(6) . ?
C59 C70 1.409(6) . ?
C60 C61 1.410(6) . ?
C61 C62 1.362(7) . ?
C62 C63 1.418(6) . ?
C63 C70 1.416(5) . ?
C63 C64 1.497(6) . ?
C64 C65 1.509(6) . ?
C65 C66 1.390(6) . ?
C65 C69 1.403(6) . ?
C66 C67 1.363(6) . ?
C67 C68 1.388(6) . ?
C73 C74 1.519(5) . ?
C75 C76 1.450(6) . ?
C76 C77 1.401(5) . ?
C76 C81 1.419(6) . ?
C77 C78 1.380(6) . ?
C78 C79 1.396(7) . ?
C78 C83 1.531(6) . ?
C79 C80 1.406(5) . ?
C80 C81 1.435(5) . ?
C80 C82 1.442(6) . ?
C83 C86 1.521(8) . ?
C83 C84 1.539(7) . ?
C83 C85 1.551(8) . ?
C87 C88 1.497(6) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.250 0.078 0.250 1267.9 215.0
2 -0.250 0.118 0.750 1267.9 211.7
